bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate

C25H32ClN5O5S — CID 164945133

About bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate

bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate (PubChem CID 164945133) has the molecular formula C25H32ClN5O5S and a molecular weight of 550.08 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate
• PubChem CID: 164945133
• Molecular Formula: C25H32ClN5O5S
• Molecular Weight: 550.08 g/mol
• Exact Mass: 549.18
• IUPAC Name: bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate
• SMILES: C=CCOC(=O)N1CCN(C(=O)OCC=C)C(c2cc(NCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)C1
• InChI: InChI=1S/C25H32ClN5O5S/c1-6-12-35-23(33)29-10-11-30(24(34)36-13-7-2)19(16-29)18-14-21(27-15-17-8-9-20(26)37-17)31(28-18)22(32)25(3,4)5/h6-9,14,19,27H,1-2,10-13,15-16H2,3-5H3
• InChIKey: PCYADYNQXZRFJD-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.08
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate?

The IUPAC name of bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate (CID 164945133) is bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate.

What is the SMILES notation for bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate?

The canonical SMILES for bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate is C=CCOC(=O)N1CCN(C(=O)OCC=C)C(c2cc(NCc3ccc(Cl)s3)n(C(=O)C(C)(C)C)n2)C1.

What is the InChIKey of bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate?

The InChIKey is PCYADYNQXZRFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN5O5S/c1-6-12-35-23(33)29-10-11-30(24(34)36-13-7-2)19(16-29)18-14-21(27-15-17-8-9-20(26)37-17)31(28-18)22(32)25(3,4)5/h6-9,14,19,27H,1-2,10-13,15-16H2,3-5H3.

What are the key properties of bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate?

bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate has a molecular weight of 550.08 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(prop-2-enyl) 2-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 164945133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).